REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wz9_1_A DATA FIRST_RESID 11 DATA SEQUENCE AAVEEVGSAG QFEELLRLKA KSLLVVHFWA PWAPQCAQMN EVMAELAKEL DATA SEQUENCE PQVSFVKLEA EGVPEVSEKY EISSVPTFLF FKNSQKIDRL DGAHAPELTK DATA SEQUENCE KVQRHASSGS FLPSAKVKVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.562 177.584 -0.036 0.000 1.274 11 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 11 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 12 A N -1.467 121.339 122.820 -0.024 0.000 1.467 12 A HA -0.237 4.083 4.320 0.001 0.000 0.224 12 A C 0.671 178.248 177.584 -0.013 0.000 0.419 12 A CA 1.924 53.944 52.037 -0.028 0.000 1.100 12 A CB -2.026 16.937 19.000 -0.062 0.000 1.463 12 A HN 1.623 nan 8.150 nan 0.000 0.719 13 V N 1.197 121.084 119.914 -0.045 0.000 2.276 13 V HA 0.510 4.631 4.120 0.001 0.000 0.268 13 V C 0.104 176.149 176.094 -0.081 0.000 1.032 13 V CA 0.362 62.633 62.300 -0.049 0.000 0.810 13 V CB 0.682 32.447 31.823 -0.097 0.000 1.060 13 V HN 0.798 nan 8.190 nan 0.000 0.446 14 E N 3.014 123.189 120.200 -0.042 0.000 2.415 14 E HA 0.126 4.476 4.350 0.001 0.000 0.262 14 E C -0.190 176.368 176.600 -0.070 0.000 1.038 14 E CA -0.238 56.135 56.400 -0.045 0.000 0.921 14 E CB 1.362 31.048 29.700 -0.023 0.000 0.950 14 E HN 0.843 nan 8.360 nan 0.000 0.438 15 E N 1.483 121.651 120.200 -0.052 0.000 2.191 15 E HA 0.431 4.781 4.350 0.001 0.000 0.278 15 E C -1.216 175.382 176.600 -0.003 0.000 0.972 15 E CA -0.747 55.632 56.400 -0.036 0.000 0.804 15 E CB 1.662 31.371 29.700 0.014 0.000 1.110 15 E HN 0.415 nan 8.360 nan 0.000 0.394 16 V N 4.358 124.273 119.914 0.002 0.000 2.370 16 V HA 0.381 4.501 4.120 0.001 0.000 0.279 16 V C 0.913 177.025 176.094 0.031 0.000 1.029 16 V CA 0.069 62.386 62.300 0.028 0.000 0.870 16 V CB 1.405 33.269 31.823 0.068 0.000 0.984 16 V HN 0.940 nan 8.190 nan 0.000 0.451 17 G N 3.119 111.940 108.800 0.036 0.000 3.159 17 G HA2 0.380 4.341 3.960 0.001 0.000 0.232 17 G HA3 0.380 4.341 3.960 0.001 0.000 0.232 17 G C 0.331 175.248 174.900 0.029 0.000 1.116 17 G CA 0.680 45.799 45.100 0.032 0.000 0.767 17 G HN 0.829 nan 8.290 nan 0.000 0.547 18 S N -2.314 113.411 115.700 0.042 0.000 2.588 18 S HA 0.632 5.103 4.470 0.001 0.000 0.269 18 S C 0.919 175.567 174.600 0.080 0.000 1.157 18 S CA 0.288 58.515 58.200 0.046 0.000 0.824 18 S CB 1.242 64.466 63.200 0.040 0.000 1.126 18 S HN 0.574 nan 8.310 nan 0.000 0.464 19 A N 1.516 124.382 122.820 0.077 0.000 1.908 19 A HA 0.163 4.483 4.320 0.001 0.000 0.218 19 A C 2.109 179.778 177.584 0.141 0.000 1.181 19 A CA 2.271 54.380 52.037 0.121 0.000 0.627 19 A CB -1.771 17.282 19.000 0.088 0.000 0.818 19 A HN 1.530 nan 8.150 nan 0.000 0.445 20 G N -0.967 107.885 108.800 0.086 0.000 2.446 20 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 20 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 20 G C 1.609 176.542 174.900 0.055 0.000 1.168 20 G CA 1.049 46.186 45.100 0.062 0.000 0.771 20 G HN 0.645 nan 8.290 nan 0.000 0.551 21 Q N -0.960 118.877 119.800 0.061 0.000 2.124 21 Q HA -0.061 4.279 4.340 0.001 0.000 0.202 21 Q C 2.221 178.249 176.000 0.048 0.000 0.977 21 Q CA 1.125 56.953 55.803 0.041 0.000 0.850 21 Q CB -0.251 28.513 28.738 0.044 0.000 0.901 21 Q HN 0.516 nan 8.270 nan 0.000 0.429 22 F N 1.760 121.682 119.950 -0.048 0.000 2.102 22 F HA -0.173 4.354 4.527 0.001 0.000 0.298 22 F C 1.826 177.574 175.800 -0.087 0.000 1.105 22 F CA 1.584 59.537 58.000 -0.079 0.000 1.239 22 F CB 0.050 39.019 39.000 -0.052 0.000 0.991 22 F HN 0.011 nan 8.300 nan 0.000 0.474 23 E N -0.313 119.898 120.200 0.018 0.000 2.085 23 E HA -0.284 4.066 4.350 0.001 0.000 0.194 23 E C 2.045 178.563 176.600 -0.137 0.000 0.994 23 E CA 1.522 57.885 56.400 -0.062 0.000 0.801 23 E CB -0.244 29.477 29.700 0.035 0.000 0.743 23 E HN 0.343 nan 8.360 nan 0.000 0.453 24 E N 0.826 120.968 120.200 -0.096 0.000 2.072 24 E HA -0.168 4.183 4.350 0.001 0.000 0.191 24 E C 1.873 178.384 176.600 -0.148 0.000 0.985 24 E CA 0.543 56.886 56.400 -0.094 0.000 0.801 24 E CB -0.196 29.472 29.700 -0.055 0.000 0.750 24 E HN 0.141 nan 8.360 nan 0.000 0.452 25 L N 0.214 121.314 121.223 -0.205 0.000 2.012 25 L HA -0.128 4.212 4.340 0.001 0.000 0.210 25 L C 2.209 178.885 176.870 -0.322 0.000 1.073 25 L CA 1.637 56.326 54.840 -0.252 0.000 0.748 25 L CB -0.526 41.355 42.059 -0.297 0.000 0.891 25 L HN 0.264 nan 8.230 nan 0.000 0.431 26 L N -0.842 120.095 121.223 -0.477 0.000 2.042 26 L HA -0.254 4.086 4.340 0.001 0.000 0.210 26 L C 2.821 179.550 176.870 -0.234 0.000 1.076 26 L CA 1.700 56.268 54.840 -0.454 0.000 0.749 26 L CB -0.540 41.181 42.059 -0.564 0.000 0.893 26 L HN 0.361 nan 8.230 nan 0.000 0.432 27 R N 0.442 120.834 120.500 -0.180 0.000 2.066 27 R HA -0.165 4.175 4.340 0.001 0.000 0.232 27 R C 2.387 178.633 176.300 -0.090 0.000 1.131 27 R CA 1.328 57.365 56.100 -0.105 0.000 0.955 27 R CB -0.244 30.009 30.300 -0.079 0.000 0.851 27 R HN 0.267 nan 8.270 nan 0.000 0.432 28 L N 0.781 121.944 121.223 -0.100 0.000 2.079 28 L HA -0.165 4.176 4.340 0.001 0.000 0.210 28 L C 1.674 178.500 176.870 -0.074 0.000 1.081 28 L CA 1.326 56.120 54.840 -0.077 0.000 0.752 28 L CB -0.057 41.955 42.059 -0.078 0.000 0.896 28 L HN 0.073 nan 8.230 nan 0.000 0.433 29 K N -0.403 119.938 120.400 -0.098 0.000 2.410 29 K HA 0.241 4.561 4.320 0.001 0.000 0.200 29 K C 1.656 178.219 176.600 -0.062 0.000 1.023 29 K CA 0.563 56.800 56.287 -0.084 0.000 1.149 29 K CB 0.223 32.656 32.500 -0.112 0.000 0.859 29 K HN 0.133 nan 8.250 nan 0.000 0.514 30 A N 1.201 123.988 122.820 -0.056 0.000 1.958 30 A HA -0.198 4.122 4.320 0.001 0.000 0.221 30 A C 2.048 179.626 177.584 -0.009 0.000 1.178 30 A CA 1.731 53.750 52.037 -0.030 0.000 0.642 30 A CB -0.189 18.795 19.000 -0.026 0.000 0.816 30 A HN 0.170 nan 8.150 nan 0.000 0.453 31 K N -0.165 120.228 120.400 -0.012 0.000 2.417 31 K HA 0.208 4.528 4.320 0.001 0.000 0.196 31 K C 0.474 177.074 176.600 0.000 0.000 1.023 31 K CA 0.558 56.844 56.287 -0.003 0.000 1.122 31 K CB -0.462 32.035 32.500 -0.005 0.000 0.850 31 K HN 0.891 nan 8.250 nan 0.000 0.521 32 S N -0.709 114.988 115.700 -0.005 0.000 2.732 32 S HA 0.647 5.118 4.470 0.001 0.000 0.293 32 S C -0.782 173.817 174.600 -0.003 0.000 1.159 32 S CA -1.027 57.171 58.200 -0.003 0.000 0.847 32 S CB 0.929 64.120 63.200 -0.015 0.000 1.169 32 S HN 0.103 nan 8.310 nan 0.000 0.501 33 L N 1.398 122.619 121.223 -0.004 0.000 2.367 33 L HA 0.655 4.995 4.340 0.001 0.000 0.275 33 L C -0.862 175.953 176.870 -0.091 0.000 1.129 33 L CA -0.314 54.520 54.840 -0.009 0.000 0.839 33 L CB 0.688 42.762 42.059 0.025 0.000 1.133 33 L HN 0.739 nan 8.230 nan 0.000 0.453 34 L N 6.129 127.319 121.223 -0.054 0.000 2.356 34 L HA 0.653 4.993 4.340 0.001 0.000 0.277 34 L C -1.235 175.577 176.870 -0.097 0.000 0.996 34 L CA -0.274 54.504 54.840 -0.103 0.000 0.822 34 L CB 1.904 43.940 42.059 -0.039 0.000 1.256 34 L HN 0.368 nan 8.230 nan 0.000 0.413 35 V N 5.797 125.541 119.914 -0.283 0.000 2.384 35 V HA 0.527 4.648 4.120 0.001 0.000 0.287 35 V C -0.492 175.558 176.094 -0.073 0.000 1.020 35 V CA -0.652 61.452 62.300 -0.327 0.000 0.850 35 V CB 1.722 33.259 31.823 -0.477 0.000 0.987 35 V HN 0.524 nan 8.190 nan 0.000 0.436 36 V N 4.465 124.408 119.914 0.049 0.000 2.357 36 V HA 0.334 4.454 4.120 0.001 0.000 0.284 36 V C 0.006 176.189 176.094 0.149 0.000 1.018 36 V CA -0.608 61.751 62.300 0.099 0.000 0.841 36 V CB 1.229 33.157 31.823 0.175 0.000 0.991 36 V HN 0.935 nan 8.190 nan 0.000 0.437 37 H N 5.452 124.503 119.070 -0.031 0.000 2.846 37 H HA 0.374 4.931 4.556 0.001 0.000 0.278 37 H C -0.965 174.243 175.328 -0.200 0.000 1.117 37 H CA -0.779 55.182 56.048 -0.146 0.000 1.406 37 H CB 0.349 30.083 29.762 -0.046 0.000 1.445 37 H HN 0.535 nan 8.280 nan 0.000 0.469 38 F N 6.861 126.753 119.950 -0.096 0.000 2.444 38 F HA 0.080 4.607 4.527 0.001 0.000 0.360 38 F C 0.040 175.727 175.800 -0.189 0.000 1.106 38 F CA -0.143 57.790 58.000 -0.112 0.000 1.170 38 F CB 0.311 39.251 39.000 -0.101 0.000 1.113 38 F HN 0.499 nan 8.300 nan 0.000 0.521 39 W N 3.147 124.185 121.300 -0.437 0.000 3.032 39 W HA 0.883 5.544 4.660 0.000 0.000 0.341 39 W C -2.001 174.255 176.519 -0.439 0.000 1.202 39 W CA -2.373 54.613 57.345 -0.598 0.000 1.132 39 W CB 1.247 30.121 29.460 -0.976 0.000 1.465 39 W HN 0.573 nan 8.180 nan 0.000 0.576 40 A N 2.594 124.933 122.820 -0.801 0.000 2.393 40 A HA 0.661 4.981 4.320 0.001 0.000 0.306 40 A C -1.977 174.823 177.584 -1.308 0.000 1.050 40 A CA -1.428 49.838 52.037 -1.285 0.000 0.724 40 A CB 1.938 19.910 19.000 -1.713 0.000 1.248 40 A HN 0.362 nan 8.150 nan 0.000 0.424 41 P HA -0.062 nan 4.420 nan 0.000 0.234 41 P C 0.864 178.006 177.300 -0.264 0.000 1.167 41 P CA 0.868 63.499 63.100 -0.781 0.000 0.763 41 P CB -0.026 31.328 31.700 -0.577 0.000 0.835 42 W N -1.072 120.116 121.300 -0.187 0.000 3.211 42 W HA 0.574 5.234 4.660 0.000 0.000 0.292 42 W C -0.261 176.236 176.519 -0.036 0.000 1.268 42 W CA -0.436 56.857 57.345 -0.086 0.000 1.702 42 W CB -0.441 28.965 29.460 -0.090 0.000 1.092 42 W HN -0.159 nan 8.180 nan 0.000 0.643 43 A N 4.009 126.671 122.820 -0.262 0.000 2.269 43 A HA 0.356 4.676 4.320 0.001 0.000 0.302 43 A C -0.960 176.631 177.584 0.012 0.000 1.266 43 A CA -1.385 50.556 52.037 -0.160 0.000 0.894 43 A CB 0.635 19.310 19.000 -0.541 0.000 1.147 43 A HN -0.080 nan 8.150 nan 0.000 0.537 44 P HA -0.178 nan 4.420 nan 0.000 0.220 44 P C 0.875 178.219 177.300 0.074 0.000 1.148 44 P CA 1.078 64.230 63.100 0.086 0.000 0.803 44 P CB 0.297 32.050 31.700 0.088 0.000 0.782 45 Q N -0.283 119.554 119.800 0.062 0.000 2.112 45 Q HA -0.158 4.183 4.340 0.001 0.000 0.206 45 Q C 2.415 178.478 176.000 0.106 0.000 0.987 45 Q CA 2.078 57.916 55.803 0.059 0.000 0.858 45 Q CB -1.494 27.268 28.738 0.040 0.000 0.905 45 Q HN 0.269 nan 8.270 nan 0.000 0.420 46 C N -0.326 119.059 119.300 0.142 0.000 2.464 46 C HA 0.137 4.598 4.460 0.001 0.000 0.278 46 C C 2.710 177.866 174.990 0.276 0.000 1.375 46 C CA 0.156 59.358 59.018 0.306 0.000 1.761 46 C CB -1.230 26.702 27.740 0.319 0.000 1.944 46 C HN 0.627 nan 8.230 nan 0.000 0.509 47 A N 0.243 123.172 122.820 0.181 0.000 1.898 47 A HA -0.249 4.071 4.320 0.001 0.000 0.216 47 A C 2.213 179.847 177.584 0.082 0.000 1.181 47 A CA 1.757 53.873 52.037 0.133 0.000 0.620 47 A CB -0.758 18.307 19.000 0.108 0.000 0.819 47 A HN 0.689 nan 8.150 nan 0.000 0.442 48 Q N -1.276 118.566 119.800 0.070 0.000 2.061 48 Q HA -0.203 4.138 4.340 0.001 0.000 0.204 48 Q C 1.911 177.924 176.000 0.021 0.000 0.984 48 Q CA 1.925 57.749 55.803 0.036 0.000 0.846 48 Q CB -0.182 28.575 28.738 0.030 0.000 0.902 48 Q HN 0.519 nan 8.270 nan 0.000 0.421 49 M N 0.513 120.141 119.600 0.046 0.000 2.349 49 M HA -0.056 4.424 4.480 0.001 0.000 0.266 49 M C 1.524 177.801 176.300 -0.039 0.000 1.076 49 M CA 0.792 56.090 55.300 -0.003 0.000 1.126 49 M CB -1.011 31.613 32.600 0.041 0.000 1.392 49 M HN 0.214 nan 8.290 nan 0.000 0.440 50 N N 0.740 119.461 118.700 0.037 0.000 2.223 50 N HA -0.135 4.606 4.740 0.001 0.000 0.185 50 N C 1.610 177.083 175.510 -0.062 0.000 1.016 50 N CA 1.030 54.075 53.050 -0.007 0.000 0.863 50 N CB -0.086 38.369 38.487 -0.053 0.000 0.983 50 N HN 0.505 nan 8.380 nan 0.000 0.429 51 E N 0.240 120.411 120.200 -0.047 0.000 2.072 51 E HA -0.076 4.274 4.350 0.001 0.000 0.191 51 E C 1.930 178.471 176.600 -0.098 0.000 0.985 51 E CA 0.670 57.032 56.400 -0.063 0.000 0.801 51 E CB 0.151 29.827 29.700 -0.040 0.000 0.750 51 E HN 0.067 nan 8.360 nan 0.000 0.452 52 V N 1.521 121.373 119.914 -0.104 0.000 2.287 52 V HA -0.303 3.817 4.120 0.001 0.000 0.248 52 V C 2.391 178.354 176.094 -0.218 0.000 1.053 52 V CA 1.615 63.828 62.300 -0.146 0.000 1.027 52 V CB -0.420 31.317 31.823 -0.143 0.000 0.646 52 V HN 0.344 nan 8.190 nan 0.000 0.447 53 M N -0.334 119.136 119.600 -0.216 0.000 2.159 53 M HA -0.175 4.305 4.480 0.001 0.000 0.263 53 M C 2.380 178.443 176.300 -0.394 0.000 1.063 53 M CA 2.103 57.218 55.300 -0.308 0.000 1.110 53 M CB -0.705 31.819 32.600 -0.126 0.000 1.374 53 M HN 0.451 nan 8.290 nan 0.000 0.411 54 A N 0.112 122.787 122.820 -0.242 0.000 1.930 54 A HA -0.127 4.193 4.320 0.001 0.000 0.217 54 A C 2.015 179.465 177.584 -0.223 0.000 1.175 54 A CA 1.277 53.190 52.037 -0.207 0.000 0.627 54 A CB -0.425 18.497 19.000 -0.130 0.000 0.815 54 A HN 0.419 nan 8.150 nan 0.000 0.443 55 E N 0.089 120.163 120.200 -0.210 0.000 2.072 55 E HA -0.127 4.223 4.350 0.001 0.000 0.191 55 E C 2.067 178.522 176.600 -0.241 0.000 0.985 55 E CA 0.898 57.190 56.400 -0.181 0.000 0.801 55 E CB -0.417 29.195 29.700 -0.146 0.000 0.750 55 E HN 0.655 nan 8.360 nan 0.000 0.452 56 L N 0.772 121.773 121.223 -0.370 0.000 2.042 56 L HA -0.194 4.146 4.340 0.001 0.000 0.210 56 L C 2.610 179.149 176.870 -0.552 0.000 1.076 56 L CA 1.274 55.826 54.840 -0.480 0.000 0.749 56 L CB -0.543 41.078 42.059 -0.731 0.000 0.893 56 L HN 0.075 nan 8.230 nan 0.000 0.432 57 A N 0.097 122.457 122.820 -0.766 0.000 1.940 57 A HA -0.235 4.085 4.320 0.001 0.000 0.219 57 A C 2.288 179.820 177.584 -0.087 0.000 1.176 57 A CA 1.836 53.636 52.037 -0.396 0.000 0.631 57 A CB -0.349 18.501 19.000 -0.250 0.000 0.814 57 A HN 0.386 nan 8.150 nan 0.000 0.446 58 K N -0.544 119.788 120.400 -0.113 0.000 2.103 58 K HA -0.063 4.257 4.320 0.001 0.000 0.204 58 K C 1.636 178.234 176.600 -0.004 0.000 1.052 58 K CA 1.152 57.414 56.287 -0.041 0.000 0.945 58 K CB -0.044 32.425 32.500 -0.052 0.000 0.722 58 K HN 0.335 nan 8.250 nan 0.000 0.443 59 E N 0.390 120.578 120.200 -0.019 0.000 2.285 59 E HA 0.005 4.355 4.350 0.001 0.000 0.194 59 E C 0.383 177.055 176.600 0.119 0.000 0.997 59 E CA 0.730 57.150 56.400 0.034 0.000 0.845 59 E CB 0.319 30.007 29.700 -0.020 0.000 0.782 59 E HN 0.253 nan 8.360 nan 0.000 0.491 60 L N 1.713 123.022 121.223 0.142 0.000 2.551 60 L HA 0.200 4.541 4.340 0.001 0.000 0.248 60 L C -1.864 175.149 176.870 0.239 0.000 1.509 60 L CA -1.112 53.868 54.840 0.234 0.000 0.842 60 L CB 1.756 44.017 42.059 0.337 0.000 1.087 60 L HN -0.164 nan 8.230 nan 0.000 0.512 61 P HA -0.161 nan 4.420 nan 0.000 0.222 61 P C 1.121 178.481 177.300 0.100 0.000 1.147 61 P CA 1.068 64.242 63.100 0.122 0.000 0.790 61 P CB 0.393 32.138 31.700 0.076 0.000 0.780 62 Q N -0.578 119.279 119.800 0.094 0.000 2.226 62 Q HA -0.021 4.320 4.340 0.001 0.000 0.204 62 Q C 0.502 176.520 176.000 0.030 0.000 0.975 62 Q CA 0.583 56.421 55.803 0.058 0.000 0.866 62 Q CB -0.088 28.684 28.738 0.058 0.000 0.915 62 Q HN 0.156 nan 8.270 nan 0.000 0.440 63 V N 0.586 120.523 119.914 0.039 0.000 2.481 63 V HA 0.158 4.278 4.120 0.001 0.000 0.286 63 V C -0.062 175.904 176.094 -0.213 0.000 1.042 63 V CA -0.523 61.699 62.300 -0.130 0.000 0.928 63 V CB 1.730 33.431 31.823 -0.203 0.000 0.986 63 V HN -0.029 nan 8.190 nan 0.000 0.462 64 S N 4.261 119.774 115.700 -0.313 0.000 2.438 64 S HA 0.654 5.124 4.470 0.001 0.000 0.293 64 S C -0.992 173.342 174.600 -0.444 0.000 1.141 64 S CA -0.412 57.648 58.200 -0.234 0.000 1.080 64 S CB -0.082 63.035 63.200 -0.139 0.000 0.978 64 S HN 0.387 nan 8.310 nan 0.000 0.479 65 F N 4.780 124.713 119.950 -0.027 0.000 2.426 65 F HA 0.579 5.107 4.527 0.001 0.000 0.348 65 F C 0.282 176.054 175.800 -0.048 0.000 1.124 65 F CA -0.676 57.302 58.000 -0.036 0.000 1.008 65 F CB 1.809 40.785 39.000 -0.040 0.000 1.139 65 F HN 0.442 nan 8.300 nan 0.000 0.452 66 V N 0.583 120.546 119.914 0.082 0.000 3.130 66 V HA 0.773 4.893 4.120 0.001 0.000 0.310 66 V C -1.228 174.840 176.094 -0.045 0.000 1.158 66 V CA -1.241 61.059 62.300 0.000 0.000 1.029 66 V CB 2.188 33.995 31.823 -0.028 0.000 1.057 66 V HN 0.738 nan 8.190 nan 0.000 0.436 67 K N 2.029 122.336 120.400 -0.154 0.000 2.385 67 K HA 0.893 5.214 4.320 0.001 0.000 0.248 67 K C -1.671 174.808 176.600 -0.202 0.000 0.955 67 K CA -0.889 55.223 56.287 -0.293 0.000 0.816 67 K CB 2.963 35.023 32.500 -0.732 0.000 1.250 67 K HN 0.876 nan 8.250 nan 0.000 0.434 68 L N 1.093 122.206 121.223 -0.183 0.000 2.470 68 L HA 0.311 4.652 4.340 0.001 0.000 0.268 68 L C -1.097 175.794 176.870 0.035 0.000 0.964 68 L CA -0.497 54.247 54.840 -0.159 0.000 0.839 68 L CB 2.191 43.920 42.059 -0.550 0.000 1.276 68 L HN 0.940 nan 8.230 nan 0.000 0.403 69 E N 3.704 123.948 120.200 0.073 0.000 2.166 69 E HA 0.198 4.548 4.350 0.001 0.000 0.279 69 E C 0.855 177.404 176.600 -0.085 0.000 1.095 69 E CA 0.532 56.842 56.400 -0.151 0.000 0.888 69 E CB 1.574 31.133 29.700 -0.236 0.000 1.041 69 E HN 0.817 nan 8.360 nan 0.000 0.414 70 A N 5.137 127.931 122.820 -0.044 0.000 1.917 70 A HA -0.242 4.078 4.320 0.001 0.000 0.219 70 A C 1.700 179.303 177.584 0.031 0.000 1.182 70 A CA 1.727 53.819 52.037 0.092 0.000 0.633 70 A CB -0.275 18.779 19.000 0.090 0.000 0.819 70 A HN 0.818 nan 8.150 nan 0.000 0.448 71 E N -1.093 119.095 120.200 -0.020 0.000 2.285 71 E HA -0.004 4.346 4.350 0.001 0.000 0.194 71 E C 1.914 178.512 176.600 -0.004 0.000 0.997 71 E CA 0.452 56.858 56.400 0.010 0.000 0.845 71 E CB -0.171 29.559 29.700 0.050 0.000 0.782 71 E HN 0.626 nan 8.360 nan 0.000 0.491 72 G N 0.589 109.370 108.800 -0.031 0.000 2.603 72 G HA2 -0.041 3.920 3.960 0.001 0.000 0.214 72 G HA3 -0.041 3.920 3.960 0.001 0.000 0.214 72 G C 0.816 175.713 174.900 -0.005 0.000 1.140 72 G CA 0.092 45.177 45.100 -0.024 0.000 0.800 72 G HN 0.077 nan 8.290 nan 0.000 0.533 73 V N 1.953 121.869 119.914 0.002 0.000 2.454 73 V HA 0.226 4.347 4.120 0.001 0.000 0.255 73 V C -1.553 174.560 176.094 0.031 0.000 1.009 73 V CA -1.081 61.225 62.300 0.011 0.000 1.149 73 V CB 1.422 33.239 31.823 -0.010 0.000 1.418 73 V HN 0.055 nan 8.190 nan 0.000 0.567 74 P HA -0.154 nan 4.420 nan 0.000 0.223 74 P C 1.373 178.692 177.300 0.031 0.000 1.151 74 P CA 1.138 64.257 63.100 0.031 0.000 0.787 74 P CB 0.466 32.178 31.700 0.020 0.000 0.788 75 E N 0.027 120.244 120.200 0.029 0.000 2.106 75 E HA -0.083 4.268 4.350 0.001 0.000 0.192 75 E C 1.842 178.466 176.600 0.040 0.000 0.984 75 E CA 0.931 57.347 56.400 0.027 0.000 0.806 75 E CB -1.139 28.576 29.700 0.025 0.000 0.750 75 E HN 0.021 nan 8.360 nan 0.000 0.458 76 V N 1.648 121.598 119.914 0.060 0.000 2.307 76 V HA -0.241 3.879 4.120 0.001 0.000 0.245 76 V C 2.476 178.679 176.094 0.182 0.000 1.045 76 V CA 1.961 64.329 62.300 0.113 0.000 1.024 76 V CB -0.527 31.280 31.823 -0.026 0.000 0.651 76 V HN 0.283 nan 8.190 nan 0.000 0.449 77 S N -0.210 115.572 115.700 0.136 0.000 2.374 77 S HA -0.297 4.173 4.470 0.001 0.000 0.227 77 S C 2.021 176.617 174.600 -0.007 0.000 1.037 77 S CA 2.040 60.260 58.200 0.033 0.000 1.024 77 S CB -0.322 62.904 63.200 0.042 0.000 0.861 77 S HN 0.714 nan 8.310 nan 0.000 0.456 78 E N 1.674 121.878 120.200 0.007 0.000 2.072 78 E HA -0.139 4.212 4.350 0.001 0.000 0.191 78 E C 1.977 178.552 176.600 -0.041 0.000 0.985 78 E CA 1.375 57.766 56.400 -0.015 0.000 0.801 78 E CB -0.212 29.482 29.700 -0.009 0.000 0.750 78 E HN 0.475 nan 8.360 nan 0.000 0.452 79 K N -0.890 119.475 120.400 -0.060 0.000 2.044 79 K HA -0.201 4.120 4.320 0.001 0.000 0.210 79 K C 1.046 177.490 176.600 -0.261 0.000 1.049 79 K CA 1.626 57.799 56.287 -0.189 0.000 0.927 79 K CB -0.251 32.078 32.500 -0.284 0.000 0.713 79 K HN 0.255 nan 8.250 nan 0.000 0.443 80 Y N 1.058 121.333 120.300 -0.042 0.000 2.493 80 Y HA 0.171 4.722 4.550 0.001 0.000 0.275 80 Y C -0.434 175.387 175.900 -0.132 0.000 1.183 80 Y CA 0.101 58.159 58.100 -0.071 0.000 1.258 80 Y CB 0.313 38.711 38.460 -0.104 0.000 1.108 80 Y HN 0.171 nan 8.280 nan 0.000 0.521 81 E N 0.333 120.523 120.200 -0.016 0.000 2.320 81 E HA -0.190 4.160 4.350 0.001 0.000 0.234 81 E C -0.941 175.613 176.600 -0.076 0.000 1.183 81 E CA -0.006 56.373 56.400 -0.034 0.000 0.713 81 E CB -1.327 28.366 29.700 -0.012 0.000 1.226 81 E HN 0.197 nan 8.360 nan 0.000 0.382 82 I N 1.406 121.894 120.570 -0.137 0.000 2.291 82 I HA 0.047 4.218 4.170 0.001 0.000 0.292 82 I C 1.528 177.595 176.117 -0.083 0.000 1.064 82 I CA 0.315 61.498 61.300 -0.195 0.000 1.269 82 I CB 0.691 38.438 38.000 -0.421 0.000 1.418 82 I HN 0.144 nan 8.210 nan 0.000 0.485 83 S N 2.900 118.573 115.700 -0.045 0.000 2.540 83 S HA 0.249 4.720 4.470 0.001 0.000 0.222 83 S C 0.506 175.116 174.600 0.017 0.000 1.008 83 S CA -0.309 57.888 58.200 -0.006 0.000 0.939 83 S CB 0.289 63.491 63.200 0.003 0.000 0.865 83 S HN 0.589 nan 8.310 nan 0.000 0.499 84 S N 0.742 116.446 115.700 0.007 0.000 2.607 84 S HA 0.820 5.291 4.470 0.001 0.000 0.273 84 S C -0.860 173.739 174.600 -0.002 0.000 1.148 84 S CA -0.458 57.758 58.200 0.026 0.000 0.833 84 S CB 1.620 64.844 63.200 0.041 0.000 1.130 84 S HN 0.970 nan 8.310 nan 0.000 0.470 85 V N -2.119 117.786 119.914 -0.014 0.000 2.914 85 V HA 0.850 4.970 4.120 0.001 0.000 0.314 85 V C -2.999 173.083 176.094 -0.022 0.000 1.084 85 V CA -2.590 59.683 62.300 -0.045 0.000 0.963 85 V CB 1.296 33.038 31.823 -0.134 0.000 1.025 85 V HN 0.843 nan 8.190 nan 0.000 0.432 86 P HA 0.368 nan 4.420 nan 0.000 0.275 86 P C -0.408 176.799 177.300 -0.156 0.000 1.227 86 P CA 0.314 63.378 63.100 -0.060 0.000 0.781 86 P CB 0.866 32.498 31.700 -0.113 0.000 0.906 87 T N 3.018 117.455 114.554 -0.196 0.000 2.824 87 T HA 0.533 4.883 4.350 0.001 0.000 0.282 87 T C -0.577 173.979 174.700 -0.241 0.000 0.993 87 T CA -0.107 61.914 62.100 -0.131 0.000 0.967 87 T CB 0.391 69.221 68.868 -0.064 0.000 0.960 87 T HN 0.099 nan 8.240 nan 0.000 0.441 88 F N 2.686 122.774 119.950 0.229 0.000 2.427 88 F HA 0.584 5.112 4.527 0.001 0.000 0.346 88 F C 0.035 175.932 175.800 0.162 0.000 1.120 88 F CA -1.100 57.000 58.000 0.166 0.000 1.033 88 F CB 0.947 39.982 39.000 0.057 0.000 1.126 88 F HN 0.170 nan 8.300 nan 0.000 0.462 89 L N 3.648 125.018 121.223 0.244 0.000 2.334 89 L HA 0.569 4.910 4.340 0.001 0.000 0.276 89 L C -1.045 175.740 176.870 -0.142 0.000 1.014 89 L CA -0.745 54.145 54.840 0.083 0.000 0.815 89 L CB 1.803 43.858 42.059 -0.007 0.000 1.268 89 L HN 0.485 nan 8.230 nan 0.000 0.428 90 F N 1.776 121.532 119.950 -0.322 0.000 2.482 90 F HA 0.557 5.084 4.527 0.001 0.000 0.331 90 F C -0.410 175.079 175.800 -0.519 0.000 1.115 90 F CA -0.455 57.383 58.000 -0.270 0.000 0.955 90 F CB 1.591 40.446 39.000 -0.241 0.000 1.136 90 F HN 0.141 nan 8.300 nan 0.000 0.452 91 F N 1.964 121.946 119.950 0.053 0.000 2.551 91 F HA 0.612 5.139 4.527 0.001 0.000 0.316 91 F C -0.482 175.304 175.800 -0.022 0.000 1.089 91 F CA -1.007 56.999 58.000 0.009 0.000 0.915 91 F CB 2.311 41.293 39.000 -0.029 0.000 1.186 91 F HN 0.211 nan 8.300 nan 0.000 0.456 92 K N 1.481 121.981 120.400 0.165 0.000 2.513 92 K HA 0.333 4.653 4.320 0.001 0.000 0.251 92 K C -0.838 175.818 176.600 0.094 0.000 0.939 92 K CA -1.045 55.297 56.287 0.091 0.000 0.793 92 K CB 1.884 34.410 32.500 0.045 0.000 1.241 92 K HN 0.702 nan 8.250 nan 0.000 0.431 93 N N 1.442 120.178 118.700 0.060 0.000 2.727 93 N HA -0.232 4.509 4.740 0.001 0.000 0.249 93 N C -0.760 174.791 175.510 0.068 0.000 1.048 93 N CA 0.859 53.937 53.050 0.046 0.000 0.714 93 N CB -0.877 37.634 38.487 0.041 0.000 0.959 93 N HN 0.765 nan 8.380 nan 0.000 0.544 94 S N -2.905 112.838 115.700 0.072 0.000 3.270 94 S HA -0.319 4.151 4.470 0.001 0.000 0.293 94 S C 0.222 174.977 174.600 0.259 0.000 1.278 94 S CA 1.680 59.932 58.200 0.086 0.000 1.038 94 S CB -0.718 62.494 63.200 0.021 0.000 1.218 94 S HN 0.759 nan 8.310 nan 0.000 0.659 95 Q N 1.822 121.796 119.800 0.289 0.000 2.282 95 Q HA 0.565 4.905 4.340 0.001 0.000 0.260 95 Q C -0.396 175.772 176.000 0.280 0.000 0.964 95 Q CA -0.634 55.337 55.803 0.281 0.000 0.880 95 Q CB 0.998 29.821 28.738 0.141 0.000 1.286 95 Q HN 0.304 nan 8.270 nan 0.000 0.445 96 K N 4.675 125.182 120.400 0.179 0.000 2.412 96 K HA 0.085 4.406 4.320 0.001 0.000 0.284 96 K C 0.360 176.888 176.600 -0.120 0.000 1.046 96 K CA 0.220 56.373 56.287 -0.224 0.000 0.999 96 K CB -0.015 32.423 32.500 -0.105 0.000 0.941 96 K HN 0.853 nan 8.250 nan 0.000 0.474 97 I N -0.365 120.091 120.570 -0.190 0.000 4.181 97 I HA 0.365 4.536 4.170 0.001 0.000 0.331 97 I C -0.124 175.869 176.117 -0.207 0.000 1.312 97 I CA -0.334 60.867 61.300 -0.166 0.000 1.146 97 I CB 0.497 38.371 38.000 -0.210 0.000 1.074 97 I HN 0.396 nan 8.210 nan 0.000 0.402 98 D N 1.113 121.402 120.400 -0.185 0.000 2.671 98 D HA 0.474 5.114 4.640 0.001 0.000 0.273 98 D C -1.503 174.829 176.300 0.052 0.000 1.264 98 D CA -0.484 53.414 54.000 -0.171 0.000 0.788 98 D CB 2.829 43.321 40.800 -0.512 0.000 1.324 98 D HN 0.181 nan 8.370 nan 0.000 0.424 99 R N 1.141 121.689 120.500 0.081 0.000 2.604 99 R HA 0.637 4.977 4.340 0.001 0.000 0.270 99 R C -2.063 174.390 176.300 0.254 0.000 1.052 99 R CA -0.759 55.482 56.100 0.234 0.000 0.902 99 R CB 1.309 31.681 30.300 0.120 0.000 1.233 99 R HN 0.309 nan 8.270 nan 0.000 0.455 100 L N 3.038 124.511 121.223 0.416 0.000 2.409 100 L HA 0.515 4.856 4.340 0.001 0.000 0.272 100 L C -1.581 175.530 176.870 0.402 0.000 0.980 100 L CA -0.254 54.821 54.840 0.391 0.000 0.826 100 L CB 2.145 44.486 42.059 0.470 0.000 1.268 100 L HN 0.645 nan 8.230 nan 0.000 0.407 101 D N 4.746 125.321 120.400 0.291 0.000 2.233 101 D HA 0.649 5.290 4.640 0.001 0.000 0.240 101 D C 0.209 176.696 176.300 0.312 0.000 1.074 101 D CA 0.667 54.810 54.000 0.239 0.000 0.838 101 D CB 1.818 42.710 40.800 0.154 0.000 1.124 101 D HN 0.982 nan 8.370 nan 0.000 0.475 102 G N 1.136 110.073 108.800 0.228 0.000 2.662 102 G HA2 0.065 4.026 3.960 0.001 0.000 0.686 102 G HA3 0.065 4.026 3.960 0.001 0.000 0.686 102 G C -0.283 174.622 174.900 0.008 0.000 1.271 102 G CA -0.460 44.689 45.100 0.081 0.000 0.816 102 G HN 0.597 nan 8.290 nan 0.000 0.608 103 A N 1.541 124.235 122.820 -0.209 0.000 2.990 103 A HA 0.558 4.879 4.320 0.001 0.000 0.282 103 A C 0.253 177.653 177.584 -0.308 0.000 1.688 103 A CA -0.029 51.935 52.037 -0.122 0.000 1.391 103 A CB -0.484 18.476 19.000 -0.066 0.000 1.112 103 A HN 0.804 nan 8.150 nan 0.000 0.588 104 H N 2.090 121.216 119.070 0.092 0.000 2.697 104 H HA 0.394 4.950 4.556 0.001 0.000 0.270 104 H C 1.194 176.504 175.328 -0.031 0.000 1.188 104 H CA 0.217 56.284 56.048 0.032 0.000 1.322 104 H CB 1.063 30.851 29.762 0.045 0.000 1.405 104 H HN 0.603 nan 8.280 nan 0.000 0.502 105 A N 4.967 127.805 122.820 0.031 0.000 1.858 105 A HA -0.068 4.253 4.320 0.001 0.000 0.216 105 A C -0.338 177.220 177.584 -0.043 0.000 1.190 105 A CA 1.124 53.136 52.037 -0.043 0.000 0.617 105 A CB -1.029 17.943 19.000 -0.046 0.000 0.827 105 A HN 0.397 nan 8.150 nan 0.000 0.443 106 P HA -0.136 nan 4.420 nan 0.000 0.216 106 P C 1.293 178.575 177.300 -0.029 0.000 1.150 106 P CA 1.597 64.680 63.100 -0.028 0.000 0.837 106 P CB 0.030 31.721 31.700 -0.015 0.000 0.786 107 E N -0.569 119.629 120.200 -0.003 0.000 2.106 107 E HA -0.143 4.207 4.350 0.001 0.000 0.192 107 E C 1.777 178.371 176.600 -0.010 0.000 0.984 107 E CA 0.554 56.949 56.400 -0.008 0.000 0.806 107 E CB -1.121 28.585 29.700 0.011 0.000 0.750 107 E HN 0.007 nan 8.360 nan 0.000 0.458 108 L N 0.181 121.377 121.223 -0.044 0.000 2.017 108 L HA -0.151 4.189 4.340 0.001 0.000 0.208 108 L C 2.106 178.972 176.870 -0.007 0.000 1.073 108 L CA 2.322 57.106 54.840 -0.093 0.000 0.745 108 L CB -1.099 40.721 42.059 -0.397 0.000 0.894 108 L HN 0.118 nan 8.230 nan 0.000 0.432 109 T N -0.454 114.067 114.554 -0.055 0.000 2.788 109 T HA -0.177 4.173 4.350 0.001 0.000 0.268 109 T C 1.888 176.568 174.700 -0.032 0.000 1.044 109 T CA 1.676 63.749 62.100 -0.045 0.000 1.139 109 T CB -0.148 68.667 68.868 -0.088 0.000 0.867 109 T HN 0.345 nan 8.240 nan 0.000 0.454 110 K N 0.924 121.297 120.400 -0.045 0.000 2.026 110 K HA -0.036 4.284 4.320 0.001 0.000 0.208 110 K C 2.443 178.998 176.600 -0.074 0.000 1.048 110 K CA 1.153 57.402 56.287 -0.063 0.000 0.929 110 K CB -0.055 32.405 32.500 -0.067 0.000 0.713 110 K HN 0.242 nan 8.250 nan 0.000 0.439 111 K N 0.480 120.843 120.400 -0.062 0.000 2.097 111 K HA -0.093 4.227 4.320 0.001 0.000 0.205 111 K C 2.057 178.661 176.600 0.006 0.000 1.050 111 K CA 1.085 57.278 56.287 -0.156 0.000 0.938 111 K CB -0.059 32.263 32.500 -0.297 0.000 0.718 111 K HN -0.060 nan 8.250 nan 0.000 0.442 112 V N 1.705 121.757 119.914 0.229 0.000 2.343 112 V HA -0.259 3.861 4.120 0.001 0.000 0.247 112 V C 2.549 178.749 176.094 0.176 0.000 1.051 112 V CA 1.685 64.186 62.300 0.335 0.000 1.036 112 V CB -0.460 31.571 31.823 0.346 0.000 0.654 112 V HN 0.412 nan 8.190 nan 0.000 0.451 113 Q N 0.470 120.309 119.800 0.065 0.000 2.084 113 Q HA -0.246 4.095 4.340 0.001 0.000 0.202 113 Q C 2.451 178.471 176.000 0.034 0.000 0.978 113 Q CA 1.919 57.750 55.803 0.046 0.000 0.844 113 Q CB -0.255 28.451 28.738 -0.054 0.000 0.898 113 Q HN 0.617 nan 8.270 nan 0.000 0.426 114 R N -0.858 119.585 120.500 -0.095 0.000 2.091 114 R HA -0.168 4.173 4.340 0.001 0.000 0.238 114 R C 1.877 178.040 176.300 -0.229 0.000 1.136 114 R CA 1.657 57.621 56.100 -0.227 0.000 0.959 114 R CB -0.160 29.874 30.300 -0.443 0.000 0.856 114 R HN 0.410 nan 8.270 nan 0.000 0.437 115 H N -0.621 118.467 119.070 0.030 0.000 2.525 115 H HA 0.235 4.792 4.556 0.001 0.000 0.275 115 H C 0.472 175.846 175.328 0.076 0.000 0.984 115 H CA 0.600 56.673 56.048 0.043 0.000 1.264 115 H CB 0.012 29.805 29.762 0.052 0.000 1.432 115 H HN 0.250 nan 8.280 nan 0.000 0.549 116 A N 1.210 124.149 122.820 0.198 0.000 2.386 116 A HA 0.267 4.588 4.320 0.001 0.000 0.248 116 A C 0.578 178.242 177.584 0.134 0.000 1.082 116 A CA -0.284 51.859 52.037 0.177 0.000 0.789 116 A CB 0.323 19.460 19.000 0.228 0.000 1.025 116 A HN 0.219 nan 8.150 nan 0.000 0.490 117 S N 0.867 116.625 115.700 0.097 0.000 2.579 117 S HA 0.224 4.694 4.470 0.001 0.000 0.275 117 S C 0.679 175.286 174.600 0.012 0.000 1.345 117 S CA -0.390 57.839 58.200 0.049 0.000 1.031 117 S CB 0.450 63.666 63.200 0.026 0.000 0.892 117 S HN 0.738 nan 8.310 nan 0.000 0.529 118 S N 1.509 117.194 115.700 -0.025 0.000 2.552 118 S HA 0.393 4.863 4.470 0.001 0.000 0.289 118 S C 1.479 175.986 174.600 -0.155 0.000 1.304 118 S CA 0.400 58.540 58.200 -0.100 0.000 1.063 118 S CB 0.222 63.380 63.200 -0.070 0.000 0.848 118 S HN 1.250 nan 8.310 nan 0.000 0.499 119 G N 1.834 110.453 108.800 -0.302 0.000 2.179 119 G HA2 -0.333 3.627 3.960 0.001 0.000 0.260 119 G HA3 -0.333 3.627 3.960 0.001 0.000 0.260 119 G C 0.922 175.686 174.900 -0.227 0.000 0.977 119 G CA 0.558 45.496 45.100 -0.270 0.000 0.641 119 G HN 1.032 nan 8.290 nan 0.000 0.533 120 S N -0.636 114.939 115.700 -0.209 0.000 2.489 120 S HA 0.462 4.933 4.470 0.001 0.000 0.228 120 S C 0.717 175.364 174.600 0.079 0.000 0.995 120 S CA 0.875 59.067 58.200 -0.014 0.000 0.934 120 S CB -0.299 62.966 63.200 0.109 0.000 0.771 120 S HN 1.514 nan 8.310 nan 0.000 0.522 121 F N -0.245 119.721 119.950 0.027 0.000 2.577 121 F HA 0.775 5.303 4.527 0.001 0.000 0.318 121 F C -0.610 175.198 175.800 0.012 0.000 1.065 121 F CA -1.952 56.060 58.000 0.021 0.000 0.929 121 F CB 0.747 39.761 39.000 0.023 0.000 1.237 121 F HN -0.186 nan 8.300 nan 0.000 0.468 122 L N 2.212 123.560 121.223 0.209 0.000 2.472 122 L HA 0.280 4.621 4.340 0.001 0.000 0.260 122 L C -1.364 175.637 176.870 0.217 0.000 1.209 122 L CA -1.602 53.315 54.840 0.128 0.000 0.817 122 L CB 0.511 42.622 42.059 0.087 0.000 1.106 122 L HN 0.529 nan 8.230 nan 0.000 0.479 123 P HA -0.040 nan 4.420 nan 0.000 0.226 123 P C -0.344 177.027 177.300 0.119 0.000 1.153 123 P CA 0.627 63.813 63.100 0.143 0.000 0.777 123 P CB 0.253 31.996 31.700 0.071 0.000 0.794 124 S N -1.920 113.833 115.700 0.088 0.000 2.588 124 S HA 0.811 5.281 4.470 0.001 0.000 0.275 124 S C -1.117 173.507 174.600 0.039 0.000 1.130 124 S CA -0.911 57.319 58.200 0.049 0.000 0.855 124 S CB 2.322 65.540 63.200 0.030 0.000 1.116 124 S HN 0.036 nan 8.310 nan 0.000 0.472 125 A N 1.691 124.517 122.820 0.011 0.000 2.371 125 A HA 0.762 5.082 4.320 0.001 0.000 0.311 125 A C -0.565 177.013 177.584 -0.009 0.000 1.068 125 A CA -0.920 51.115 52.037 -0.002 0.000 0.744 125 A CB 1.024 20.008 19.000 -0.026 0.000 1.239 125 A HN 0.646 nan 8.150 nan 0.000 0.435 126 K N 1.093 121.488 120.400 -0.009 0.000 2.382 126 K HA 0.361 4.682 4.320 0.001 0.000 0.275 126 K C 0.195 176.784 176.600 -0.018 0.000 1.009 126 K CA 0.054 56.334 56.287 -0.011 0.000 0.970 126 K CB 1.038 33.533 32.500 -0.009 0.000 0.934 126 K HN 0.752 nan 8.250 nan 0.000 0.479 127 V N -1.390 118.513 119.914 -0.017 0.000 2.769 127 V HA 0.447 4.567 4.120 0.001 0.000 0.312 127 V C -0.096 175.988 176.094 -0.017 0.000 1.058 127 V CA -1.116 61.171 62.300 -0.020 0.000 0.952 127 V CB 1.749 33.560 31.823 -0.020 0.000 1.019 127 V HN 0.496 nan 8.190 nan 0.000 0.445 128 K N 2.529 122.918 120.400 -0.018 0.000 2.268 128 K HA 0.560 4.881 4.320 0.001 0.000 0.276 128 K C -0.930 175.662 176.600 -0.013 0.000 1.080 128 K CA -0.301 55.977 56.287 -0.015 0.000 0.910 128 K CB 0.396 32.886 32.500 -0.016 0.000 1.163 128 K HN 0.830 nan 8.250 nan 0.000 0.465 129 V N 5.013 124.921 119.914 -0.010 0.000 2.318 129 V HA 0.378 4.498 4.120 0.001 0.000 0.271 129 V C -0.091 175.999 176.094 -0.006 0.000 1.030 129 V CA -0.519 61.776 62.300 -0.008 0.000 0.844 129 V CB 1.015 32.833 31.823 -0.007 0.000 1.015 129 V HN 0.936 nan 8.190 nan 0.000 0.460 130 D N 0.000 120.396 120.400 -0.006 0.000 6.856 130 D HA 0.000 4.640 4.640 0.001 0.000 0.175 130 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 130 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 130 D HN 0.000 nan 8.370 nan 0.000 0.683